sodium 3-bromo-7-nitro-1H-indazol-1-ide

• ChemBase ID: 105638
• Molecular Formular: C7H3BrN3NaO2
• Molecular Mass: 264.01139
• Monoisotopic Mass: 262.93063263
• SMILES: [Na+].[O-][N+](=O)c1cccc2c1[n-]nc2Br
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[n-]nc2Br.[Na+]
• InChI: InChI=1S/C7H3BrN3O2.Na/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7;/h1-3H;/q-1;+1
• InChIKey: FEDIMQMZHGJDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-bromo-7-nitro-1H-indazol-1-ide
• IUPAC Traditional name: potassium 3-bromo-7-nitro-1H-indazol-1-ide
• Synonyms: 3-BROMO-7-NITROINDAZOLE

Database IDs

• CAS Number: 74209-34-0
• PubChem SID: 162092540
• PubChem CID: 23661755

CALCULATED PROPERTIES

• Acid pKa: 9.6354475
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2105355
• LogD (pH = 7.4): 2.20811
• Log P: 2.2105665
• Molar Refractivity: 52.4735 cm^3
• Polarizability: 19.185072 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥97%

DETAILS

MP Biomedicals - 02193620

Purity: ≥97%
More potent inhibitor of nitric oxide synthase (NOS) than 7-nitroindazole.